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Title: Materials Data on Si2H2O3 by Materials Project

Abstract

Si2H2O3 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si2H2O3 clusters. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.78 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.08 Å. In the third Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.89 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.80–1.88 Å. In the fifth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.72 Å) and one longer (2.28 Å) Si–O bond lengths. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2-more » atoms. There are a spread of Si–O bond distances ranging from 1.68–2.03 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.97 Å. In the eighth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.96 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.85 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.07 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.12 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.00 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.34 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.94 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.10 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.88 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.97 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.98 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.80 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-627141
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si2H2O3; H-O-Si
OSTI Identifier:
1278864
DOI:
10.17188/1278864

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278864.
Persson, Kristin, & Project, Materials. Materials Data on Si2H2O3 by Materials Project. United States. doi:10.17188/1278864.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Si2H2O3 by Materials Project". United States. doi:10.17188/1278864. https://www.osti.gov/servlets/purl/1278864. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1278864,
title = {Materials Data on Si2H2O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Si2H2O3 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si2H2O3 clusters. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.78 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.08 Å. In the third Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.89 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.80–1.88 Å. In the fifth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.72 Å) and one longer (2.28 Å) Si–O bond lengths. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–2.03 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.97 Å. In the eighth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.96 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.85 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.07 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.12 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.00 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.34 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.94 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.10 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.88 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.97 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.98 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.80 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the seventh H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom.},
doi = {10.17188/1278864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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